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Merge pull request GQCG#80 from GQCG/feature/SelectedFockSpace
Feature/selected fock space
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| Original file line number | Diff line number | Diff line change |
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| #ifndef GQCP_CONFIGURATION_HPP | ||
| #define GQCP_CONFIGURATION_HPP | ||
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| #include "ONV.hpp" | ||
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| namespace GQCP { | ||
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| /** | ||
| * Struct containing an electron distribution | ||
| * represented by the alpha and beta ONV. | ||
| */ | ||
| struct Configuration { | ||
| ONV onv_alpha; | ||
| ONV onv_beta; | ||
| }; | ||
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| } // namespace GQCP | ||
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| #endif // GQCP_CONFIGURATION_HPP |
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| Original file line number | Diff line number | Diff line change |
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| // This file is part of GQCG-gqcp. | ||
| // | ||
| // Copyright (C) 2017-2018 the GQCG developers | ||
| // | ||
| // GQCG-gqcp is free software: you can redistribute it and/or modify | ||
| // it under the terms of the GNU Lesser General Public License as published by | ||
| // the Free Software Foundation, either version 3 of the License, or | ||
| // (at your option) any later version. | ||
| // | ||
| // GQCG-gqcp is distributed in the hope that it will be useful, | ||
| // but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| // GNU Lesser General Public License for more details. | ||
| // | ||
| // You should have received a copy of the GNU Lesser General Public License | ||
| // along with GQCG-gqcp. If not, see <http://www.gnu.org/licenses/>. | ||
| // | ||
| #ifndef GQCP_SELECTEDFOCKSPACE_HPP | ||
| #define GQCP_SELECTEDFOCKSPACE_HPP | ||
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| #include "FockSpace/BaseFockSpace.hpp" | ||
| #include "FockSpace/FockSpaceProduct.hpp" | ||
| #include "Configuration.hpp" | ||
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| #include <boost/numeric/conversion/converter.hpp> | ||
| #include <boost/math/special_functions.hpp> | ||
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| namespace GQCP { | ||
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| /** | ||
| * A Fock space that is flexible in the number of states that span it. | ||
| * The configurations are represented as a Configuration: | ||
| * a combination of two ONVs, holding the alpha and beta ONVs. | ||
| */ | ||
| class SelectedFockSpace : public GQCP::BaseFockSpace { | ||
| private: | ||
| size_t N_alpha; // number of alpha electrons | ||
| size_t N_beta; // number of beta electrons | ||
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| std::vector<GQCP::Configuration> configurations; | ||
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| /** | ||
| * Member taking two string arguments and creating a Configuration | ||
| * @param onv1 a string representation read from right to left | ||
| * @param onv2 a string representation read from right to left | ||
| * @return a Configuration | ||
| * !!! only works for up to 64 bits !!! | ||
| */ | ||
| Configuration makeConfiguration(const std::string& onv1, const std::string& onv2); | ||
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| public: | ||
| // CONSTRUCTORS | ||
| SelectedFockSpace() = default; | ||
| /** | ||
| * Constructor given a @param K (spatial orbitals), N_alpha and N_beta (electrons); | ||
| * the initial dimension of the space is 0, as no selections are made. | ||
| */ | ||
| SelectedFockSpace(size_t K, size_t N_alpha, size_t N_beta); | ||
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| /** | ||
| * Constructor that generates expansion of a given FockSpaceProduct | ||
| * @param fock_space generated Fock space | ||
| */ | ||
| explicit SelectedFockSpace(const FockSpaceProduct& fock_space); | ||
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| /** | ||
| * Constructor that generates expansion of a given FockSpace | ||
| * @param fock_space generated Fock space | ||
| */ | ||
| explicit SelectedFockSpace(const FockSpace& fock_space); | ||
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| // GETTERS | ||
| size_t get_N_alpha() const { return this->N_alpha; } | ||
| size_t get_N_beta() const { return this->N_beta; } | ||
| Configuration get_configuration(size_t index) const { return this->configurations[index]; } | ||
| FockSpaceType get_type() const override { return FockSpaceType::SelectedFockSpace; } | ||
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| // PUBLIC METHODS | ||
| /** | ||
| * Member taking two string arguments to add a Configuration | ||
| * @see makeConfiguration() | ||
| * add a Configuration to @var configurations | ||
| */ | ||
| void addConfiguration(const std::string& onv1, const std::string& onv2); | ||
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| /** | ||
| * Member taking two vector<string> arguments to add Configurations | ||
| * @see makeConfiguration() | ||
| * add multiple Configurations to @var configurations | ||
| */ | ||
| void addConfiguration(const std::vector<std::string>& onv1s, const std::vector<std::string>& onv2s); | ||
| }; | ||
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| } // namespace GQCP | ||
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| #endif // GQCP_SELECTEDFOCKSPACE_HPP |
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